[2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C26H37ClFN7O — CID 67144067

IUPAC[2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(NC4CC(C)(C)N(C)C(C)(C)C4)n3)cc2Cl)CC1
InChIInChI=1S/C26H37ClFN7O/c1-25(2)14-18(15-26(3,4)34(25)6)30-22-21(28)16-29-24(32-22)31-17-7-8-19(20(27)13-17)23(36)35-11-9-33(5)10-12-35/h7-8,13,16,18H,9-12,14-15H2,1-6H3,(H2,29,30,31,32)
InChIKeyVVJWKJNRLRCCKP-UHFFFAOYSA-N
MW518.08 g/mol
LogP4.46
Rot. Bonds5

About [2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 67144067) has the molecular formula C26H37ClFN7O and a molecular weight of 518.08 g/mol. Its IUPAC name is [2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID67144067
Molecular FormulaC26H37ClFN7O
Molecular Weight518.08 g/mol
Exact Mass517.27
IUPAC Name[2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(NC4CC(C)(C)N(C)C(C)(C)C4)n3)cc2Cl)CC1
InChIInChI=1S/C26H37ClFN7O/c1-25(2)14-18(15-26(3,4)34(25)6)30-22-21(28)16-29-24(32-22)31-17-7-8-19(20(27)13-17)23(36)35-11-9-33(5)10-12-35/h7-8,13,16,18H,9-12,14-15H2,1-6H3,(H2,29,30,31,32)
InChIKeyVVJWKJNRLRCCKP-UHFFFAOYSA-N
XLogP4.46
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.08
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 68666219
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665935
3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 68665074
5-fluoro-2-N-(4-fluoro-3-pyridin-4-ylphenyl)-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664781
2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665943
methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate
CID 91354106
1-ethyl-6-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydroquinolin-2-one
CID 68666420
1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
CID 53237353
2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664714
5-fluoro-2-N-[4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664885
5-fluoro-2-N-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68668794
2-[3-chloro-4-(4-methylsulfonylpiperazin-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
CID 68665616

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 67144067) is [2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(Nc3ncc(F)c(NC4CC(C)(C)N(C)C(C)(C)C4)n3)cc2Cl)CC1.
What is the InChIKey of [2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VVJWKJNRLRCCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClFN7O/c1-25(2)14-18(15-26(3,4)34(25)6)30-22-21(28)16-29-24(32-22)31-17-7-8-19(20(27)13-17)23(36)35-11-9-33(5)10-12-35/h7-8,13,16,18H,9-12,14-15H2,1-6H3,(H2,29,30,31,32).
What are the key properties of [2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 518.08 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 67144067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).